#1,4-dimethyl,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A1D        A1DBK A1D01 A1DDM

NATOM    A1DDM      0
NATOM    A1DBK      0
NATOM    A1D01      30

IATOM    A1D01  C1  0
IATOM    A1D01  C1M 1
IATOM    A1D01  C2  2
IATOM    A1D01  H2  3
IATOM    A1D01  C3  4
IATOM    A1D01  H3  5
IATOM    A1D01  C4  6
IATOM    A1D01  C4M 7
IATOM    A1D01  C5  8
IATOM    A1D01  H5  9
IATOM    A1D01  C6  10
IATOM    A1D01  H6  11
IATOM    A1D01  C7  12
IATOM    A1D01  H7  13
IATOM    A1D01  C8  14
IATOM    A1D01  H8  15
IATOM    A1D01  C9  16
IATOM    A1D01  C10 17
IATOM    A1D01  O9  18
IATOM    A1D01  O10 19
IATOM    A1D01  C11 20
IATOM    A1D01  C12 21
IATOM    A1D01  C13 22
IATOM    A1D01  C14 23
IATOM    A1D01 1H1M 24
IATOM    A1D01 2H1M 25
IATOM    A1D01 3H1M 26
IATOM    A1D01 1H4M 27
IATOM    A1D01 2H4M 28
IATOM    A1D01 3H4M 29

ATOMNAME A1D01    0  C1
ATOMNAME A1D01    1  C1M
ATOMNAME A1D01    2  C2 
ATOMNAME A1D01    3  H2 
ATOMNAME A1D01    4  C3 
ATOMNAME A1D01    5  H3 
ATOMNAME A1D01    6  C4 
ATOMNAME A1D01    7  C4M
ATOMNAME A1D01    8  C5 
ATOMNAME A1D01    9  H5 
ATOMNAME A1D01   10  C6 
ATOMNAME A1D01   11  H6 
ATOMNAME A1D01   12  C7 
ATOMNAME A1D01   13  H7 
ATOMNAME A1D01   14  C8 
ATOMNAME A1D01   15  H8 
ATOMNAME A1D01   16  C9 
ATOMNAME A1D01   17  C10 
ATOMNAME A1D01   18  O9
ATOMNAME A1D01   19  O10
ATOMNAME A1D01   20  C11
ATOMNAME A1D01   21  C12
ATOMNAME A1D01   22  C13 
ATOMNAME A1D01   23  C14
ATOMNAME A1D01   24 1H1M
ATOMNAME A1D01   25 2H1M
ATOMNAME A1D01   26 3H1M
ATOMNAME A1D01   27 1H4M
ATOMNAME A1D01   28 2H4M
ATOMNAME A1D01   29 3H4M


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A1D01      0

PKA      A1D01      0.0

ELECTRON A1D01      0

EM       A1D01      0.0

RXN      A1D01      -2.973


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A1D01  C1  sp2       0     C1M 0     C2  0     C13
CONNECT  A1D01  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M
CONNECT  A1D01  C2  sp2       0     H2  0     C1  0     C3
CONNECT  A1D01  H2  s         0     C2
CONNECT  A1D01  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A1D01  H3  s         0     C3
CONNECT  A1D01  C4  sp2       0     C3  0     C4M 0     C14
CONNECT  A1D01  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M
CONNECT  A1D01  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A1D01  H5  s         0     C5
CONNECT  A1D01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A1D01  H6  s         0     C6
CONNECT  A1D01  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A1D01  H7  s         0     C7
CONNECT  A1D01  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A1D01  H8  s         0     C8
CONNECT  A1D01  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A1D01  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A1D01  O9  s         0     C9
CONNECT  A1D01  O10 s         0     C10
CONNECT  A1D01  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A1D01  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A1D01  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A1D01  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A1D01 1H1M s         0     C1M
CONNECT  A1D01 2H1M s         0     C1M
CONNECT  A1D01 3H1M s         0     C1M
CONNECT  A1D01 1H4M s         0     C4M
CONNECT  A1D01 2H4M s         0     C4M
CONNECT  A1D01 3H4M s         0     C4M


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A1D    C1  1.70
RADIUS   A1D    C1M 1.70
RADIUS   A1D    C2  1.70
RADIUS   A1D    H2  1.00
RADIUS   A1D    C3  1.70
RADIUS   A1D    H3  1.00
RADIUS   A1D    C4  1.70
RADIUS   A1D    C4M 1.70
RADIUS   A1D    C5  1.70
RADIUS   A1D    H5  1.00
RADIUS   A1D    C6  1.70
RADIUS   A1D    H6  1.00
RADIUS   A1D    C7  1.70
RADIUS   A1D    H7  1.00
RADIUS   A1D    C8  1.70
RADIUS   A1D    H8  1.00
RADIUS   A1D    C9  1.70
RADIUS   A1D    C10 1.70
RADIUS   A1D    O9  1.40
RADIUS   A1D    O10 1.40
RADIUS   A1D    C11 1.70
RADIUS   A1D    C12 1.70
RADIUS   A1D    C13 1.70
RADIUS   A1D    C14 1.70
RADIUS   A1D   1H1M 1.00
RADIUS   A1D   2H1M 1.00
RADIUS   A1D   3H1M 1.00
RADIUS   A1D   1H4M 1.00
RADIUS   A1D   2H4M 1.00
RADIUS   A1D   3H4M 1.00




#NEUTRAL------
#23456789A123456789B123456789C
# opt ub3lyp/lanl2dz nosymm geom=connectivity  pop=chelpg scf(maxcycle=600)   Agnes 10/09
CHARGE   A1D01  C1   0.26
CHARGE   A1D01  C1M -0.38
CHARGE   A1D01  C2  -0.20
CHARGE   A1D01  H2   0.14
CHARGE   A1D01  C3  -0.20
CHARGE   A1D01  H3   0.14
CHARGE   A1D01  C4   0.25
CHARGE   A1D01  C4M -0.37
CHARGE   A1D01  C5  -0.04
CHARGE   A1D01  H5   0.09
CHARGE   A1D01  C6  -0.11
CHARGE   A1D01  H6   0.11
CHARGE   A1D01  C7  -0.10
CHARGE   A1D01  H7   0.11
CHARGE   A1D01  C8  -0.05
CHARGE   A1D01  H8   0.09
CHARGE   A1D01  C9   0.46
CHARGE   A1D01  C10  0.48
CHARGE   A1D01  O9  -0.47
CHARGE   A1D01  O10 -0.48
CHARGE   A1D01  C11 -0.04
CHARGE   A1D01  C12 -0.06
CHARGE   A1D01  C13 -0.15
CHARGE   A1D01  C14 -0.16
CHARGE   A1D01 1H1M  0.09
CHARGE   A1D01 2H1M  0.13
CHARGE   A1D01 3H1M  0.13
CHARGE   A1D01 1H4M  0.12
CHARGE   A1D01 2H4M  0.12 
CHARGE   A1D01 3H4M  0.09





#ParaNam|Res  |Atom|Param/toggle
TRANS    A1D          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     A1D   0     C9 - C10- C1
#SPIN     A1D   1     C8 - C5 - C10
#SPIN     A1D   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  A1D   0     C9 - C10  WHOLE_CONF
ROTAMER  A1D   1     C11- C13  WHOLE_CONF

